tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate

C26H33BrFN5O3 — CID 139317820

IUPACtert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H33BrFN5O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30)
InChIKeyMORHGQUXLSPCJN-UHFFFAOYSA-N
MW562.48 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 139317820) has the molecular formula C26H33BrFN5O3 and a molecular weight of 562.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate
PubChem CID139317820
Molecular FormulaC26H33BrFN5O3
Molecular Weight562.48 g/mol
Exact Mass561.18
IUPAC Nametert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H33BrFN5O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30)
InChIKeyMORHGQUXLSPCJN-UHFFFAOYSA-N
XLogP4.89
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate (CID 139317820) is tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate is CN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is MORHGQUXLSPCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrFN5O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 562.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 139317820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).